GENERAL INFO

Title: /70 70_PhI_add2
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/475521
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C11H15BIN2
Calculation type: Geometry optimization Minimum
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -859.722322173 Eh

Spin

S^2

S**2 before annihilation = 0.7625

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0664 5.4089 0.8013 8.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2319 -104.5130 -110.4060 -1.5316 -1.7651 4.0496

JOB |

Energies

Energy Value Units
SCF Done: -859.722322173 Eh
Zero-point correction 0.242964 Eh
Thermal correction to Energy 0.259164 Eh
Thermal correction to Enthalpy 0.260108 Eh
Thermal correction to Gibbs Free Energy 0.194955 Eh
Sum of electronic and zero-point Energies -859.479358 Eh
Sum of electronic and thermal Energies -859.463158 Eh
Sum of electronic and thermal Enthalpies -859.462214 Eh
Sum of electronic and thermal Free Energies -859.527367 Eh

Spin

S^2

S**2 before annihilation = 0.7625

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0664 5.4089 0.8013 8.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2319 -104.5130 -110.4060 -1.5316 -1.7651 4.0496

JOB |

Energies

Energy Value Units
SCF Done: -860.331469140 Eh

Energy Value Units
HF -860.3314691 Eh

Spin

S^2

S**2 before annihilation = 0.7622

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0434 5.3089 0.7137 8.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9316 -105.0422 -110.7425 -1.6995 -1.4679 4.3023

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